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EC number: - | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 14 APR 2022 to 25 MAY 2022
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 022
- Report date:
- 2022
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.23 Partition Coefficient (1-Octanol/Water): Slow-Stirring Method
- Version / remarks:
- March 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Version / remarks:
- March 2006
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- slow-stirring method
Test material
- Reference substance name:
- 4-[4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl]-N-[2-methoxy-4-(morpholin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
- Cas Number:
- 1903009-55-1
- Molecular formula:
- C27H30N8O4
- IUPAC Name:
- 4-[4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl]-N-[2-methoxy-4-(morpholin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Batch (Lot) Number: I21HD1930
- Purity/Composition: 98.0%
- Purity/Composition correction factor: 1.0
- Purity test date : 2021-11-19
- Expiry date: 2023-08-20 (retest date)
- Physical Description: Yellow powder
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.6
- Temp.:
- 25.2 °C
- pH:
- 11
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Temp.:
- 25.2 °C
- pH:
- 7
- Remarks on result:
- other: Actually log Dow
- Details on results:
- Ph 7
The analysed concentration of the spiking solution was 0.0996 g/L which corresponded to a recovery of 98%. Recoveries per sampling point were determined according to this value.
Small responses at the retention time of the test material were detected in the chromatograms of the pretreated blank buffer pH 7 and 1-octanol samples. The maximum contribution to the 1-octanol samples was 0.19% and therefore considered as negligible. The maximum contribution to buffer pH 7 samples was 2.2% and therefore considered as negligible.
The pH of blank samples was pH 7.1.
pH11
The analysed concentration of the spiking solution was 0.0967 g/L which corresponded to a recovery of 102%. Recoveries per sampling point were determined according to this value.
Small responses at the retention time of the test material were detected in the chromatograms of the pre-treated blank water at pH 11 and 1-octanol samples. The maximum contribution to the 1-octanol samples was 0.15% and therefore considered as negligible. The maximum contribution to the buffer samples was 13% and considered as acceptable.
The pH of the blank samples was pH 10.9 and 11.0
Any other information on results incl. tables
pH 7: Calculations of mean and σ Dow
| Vessel 1 | Vessel 2 | Vessel 3 | Average |
P value slope | -0.000267 | 0.0127 | -0.00154 |
|
log Dow, i | 4.3 | 4.3 | 4.3 |
|
log Dow, av |
|
|
| 4.3 |
Variance | 0.000101 | 0.000217 | 0.000171 |
|
Weighting factor (wi) | 9868 | 4607 | 5844 |
|
log Dow * weighting factor | 42687 | 20013 | 25326 |
|
log Dow , i - log Dow , av | -0.00631 | 0.0120 | 0.00124 |
|
wi * ( log Dow , i - log Dow , av)2 | 0.393 | 0.658 | 0.00895 |
|
wi * (n-1) | 29603 | 9214 | 11689 |
|
var log Dow, av |
|
|
| 2.1 x 10-5 |
σ log Dow , av |
|
|
| 4.6 x 10-3 |
pH 11: Calculations of mean and σ Pow
| Vessel 1 | Vessel 2 | Vessel 3 | Average |
|
|
|
|
|
P value slope | 0.0213 | 0.0267 | 0.0591 |
|
|
|
|
|
|
log Pow, i | 5.6 | 5.6 | 5.6 |
|
log Pow, av |
|
|
| 5.6 |
|
|
|
|
|
Variance | 0.00156 | 0.00117 | 0.00130 |
|
Weighting factor (wi) | 643 | 857 | 767 |
|
log Pow * weighting factor | 3591 | 4767 | 4305 |
|
|
|
|
|
|
log Pow, i - log Pow, av | 0.001776 | -0.0223 | 0.0234 |
|
wi * ( log Pow, i - log Pow, av)2 | 0.002027 | 0.426 | 0.421 |
|
wi * (n-1) | 2570 | 3427 | 2302 |
|
|
|
|
|
|
var log Pow, av |
|
|
| 1.0 x 10-4 |
σ log Pow , av |
|
|
| 1.0 x 10-2 |
Applicant's summary and conclusion
- Conclusions:
- The slow-stirring method at pH 7 and pH 11 was applied for the determination of the partition coefficient/distribution coefficient (Pow / Dow) of JNJ-73848268-AAA (T003903).
The Pow /Dow and log Pow /log Dow values of the test material at pH 7 and pH 11 were:
pH7: Dow 2.1E4; log Dow: 4.3
pH 11: Pow: 3.9E5; log Pow: 5.6
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